============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 8 1.040 4.502 3.832 -1.086 -99.200 -91.000 TRP6 8 1.020 6.203 5.468 -1.143 -99.200 -91.000 HIS 15 0.900 -0.119 -11.050 0.263 -99.200 -91.000 TRP 21 1.040 -4.127 4.433 -4.462 -99.200 -91.000 TRP6 21 1.020 -3.162 3.492 -6.405 -99.200 -91.000 HIS 24 0.900 -11.998 8.065 1.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmrA7 CYS 1 HA -0.03 -0.04 0.12 -0.75 4.58 3.88 1cmrA7 CYS 1 HB2 -0.04 -0.04 -0.09 -0.04 2.97 2.76 1cmrA7 CYS 1 HB3 -0.03 0.06 -0.13 -0.04 2.97 2.83 1cmrA7 THR 2 H -0.05 -0.24 0.15 -0.55 8.28 7.59 1cmrA7 THR 2 HA -0.02 0.18 0.54 -0.75 4.39 4.34 1cmrA7 THR 2 HB -0.02 0.13 -0.13 -0.04 4.32 4.26 1cmrA7 THR 2 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.03 1cmrA7 THR 3 H -0.07 -0.07 0.19 -0.55 8.28 7.78 1cmrA7 THR 3 HA -0.06 0.26 0.80 -0.75 4.39 4.63 1cmrA7 THR 3 HB -0.16 -0.13 0.11 -0.04 4.32 4.10 1cmrA7 THR 3 HG23 -0.07 0.05 -0.10 -0.04 1.22 1.06 1cmrA7 SER 4 H -0.10 0.25 0.19 -0.55 8.46 8.25 1cmrA7 SER 4 HA 0.03 -0.02 0.49 -0.75 4.49 4.23 1cmrA7 SER 4 HB2 0.06 0.06 0.20 -0.04 3.95 4.23 1cmrA7 SER 4 HB3 -0.03 0.03 0.14 -0.04 3.93 4.02 1cmrA7 LYS 5 H -0.49 0.10 -0.08 -0.55 8.42 7.40 1cmrA7 LYS 5 HA -2.39 0.16 0.56 -0.75 4.32 1.90 1cmrA7 LYS 5 HB2 -1.14 0.08 0.17 -0.04 1.87 0.93 1cmrA7 LYS 5 HB3 -1.74 0.02 0.07 -0.04 1.79 0.10 1cmrA7 LYS 5 HG2 -0.41 -0.14 0.04 -0.04 1.46 0.91 1cmrA7 LYS 5 HG3 -0.36 0.06 -0.12 -0.04 1.46 1.00 1cmrA7 LYS 5 HD2 -0.28 0.00 0.02 -0.04 1.69 1.39 1cmrA7 LYS 5 HD3 -0.18 0.02 -0.00 -0.04 1.68 1.48 1cmrA7 LYS 5 HE2 -0.15 0.02 -0.00 -0.04 2.99 2.82 1cmrA7 LYS 5 HE3 -0.21 0.01 0.03 -0.04 2.99 2.77 1cmrA7 GLU 6 H -0.30 0.18 -0.65 -0.55 8.60 7.28 1cmrA7 GLU 6 HA -0.12 0.25 0.66 -0.75 4.29 4.33 1cmrA7 GLU 6 HB2 -0.13 -0.05 -0.03 -0.04 2.09 1.84 1cmrA7 GLU 6 HB3 -0.10 -0.04 0.06 -0.04 1.99 1.88 1cmrA7 GLU 6 HG2 -0.05 0.07 0.11 -0.04 2.34 2.43 1cmrA7 GLU 6 HG3 -0.06 0.07 0.09 -0.04 2.34 2.40 1cmrA7 CYS 7 H -0.21 0.14 -0.34 -0.55 8.50 7.54 1cmrA7 CYS 7 HA 0.01 0.14 0.49 -0.75 4.58 4.46 1cmrA7 CYS 7 HB2 0.04 0.12 -0.22 -0.04 2.97 2.87 1cmrA7 CYS 7 HB3 0.00 -0.04 0.15 -0.04 2.97 3.04 1cmrA7 TRP 8 H 0.02 0.16 -0.32 -0.55 7.97 7.29 1cmrA7 TRP 8 HA -0.00 0.09 0.81 -0.75 4.62 4.76 1cmrA7 TRP 8 HB2 0.01 0.10 0.07 -0.04 3.23 3.36 1cmrA7 TRP 8 HB3 0.01 0.02 0.05 -0.04 3.23 3.27 1cmrA7 TRP 8 HD1 0.04 0.04 -0.14 -0.04 7.22 7.11 1cmrA7 TRP 8 HE1 0.10 0.11 0.01 -0.04 10.20 10.38 1cmrA7 TRP 8 HE3 0.02 0.04 0.02 -0.04 7.59 7.63 1cmrA7 TRP 8 HZ2 0.05 -0.01 -0.03 -0.04 7.44 7.41 1cmrA7 TRP 8 HZ3 0.02 0.03 0.02 -0.04 7.13 7.15 1cmrA7 TRP 8 HH2 0.02 0.01 0.00 -0.04 7.19 7.19 1cmrA7 SER 9 H 0.15 0.15 0.09 -0.55 8.46 8.30 1cmrA7 SER 9 HA 0.06 -0.11 0.26 -0.75 4.49 3.94 1cmrA7 SER 9 HB2 0.04 0.02 0.07 -0.04 3.95 4.04 1cmrA7 SER 9 HB3 0.09 0.01 -0.09 -0.04 3.93 3.91 1cmrA7 VAL 10 H 0.05 -0.07 -0.03 -0.55 8.24 7.64 1cmrA7 VAL 10 HA -0.00 0.31 0.67 -0.75 4.13 4.36 1cmrA7 VAL 10 HB 0.03 0.07 -0.39 -0.04 2.12 1.79 1cmrA7 VAL 10 HG13 0.02 0.00 -0.07 -0.04 0.97 0.88 1cmrA7 VAL 10 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.86 1cmrA7 CYS 11 H 0.01 0.05 0.12 -0.55 8.50 8.14 1cmrA7 CYS 11 HA -0.08 0.21 0.73 -0.75 4.58 4.68 1cmrA7 CYS 11 HB2 0.04 0.01 0.03 -0.04 2.97 3.01 1cmrA7 CYS 11 HB3 0.17 -0.01 0.13 -0.04 2.97 3.22 1cmrA7 GLN 12 H 0.01 -0.09 -0.01 -0.55 8.47 7.82 1cmrA7 GLN 12 HA 0.01 0.03 0.57 -0.75 4.36 4.21 1cmrA7 GLN 12 HB2 0.00 0.04 -0.16 -0.04 2.15 1.99 1cmrA7 GLN 12 HB3 0.02 -0.20 0.06 -0.04 2.02 1.86 1cmrA7 GLN 12 HG2 -0.01 0.01 -0.03 -0.04 2.40 2.34 1cmrA7 GLN 12 HG3 0.00 0.05 -0.16 -0.04 2.39 2.24 1cmrA7 GLN 12 HE21 -0.03 -0.08 0.03 -0.04 6.97 6.84 1cmrA7 GLN 12 HE22 -0.02 0.05 0.05 -0.04 7.69 7.72 1cmrA7 ARG 13 H -0.02 -0.20 -0.40 -0.55 8.46 7.29 1cmrA7 ARG 13 HA -0.02 0.17 0.43 -0.75 4.34 4.16 1cmrA7 ARG 13 HB2 -0.01 0.03 -0.12 -0.04 1.90 1.76 1cmrA7 ARG 13 HB3 -0.04 -0.01 -0.27 -0.04 1.80 1.44 1cmrA7 ARG 13 HG2 -0.04 0.02 -0.24 -0.04 1.67 1.37 1cmrA7 ARG 13 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.58 1cmrA7 ARG 13 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1cmrA7 ARG 13 HD3 -0.01 0.10 0.02 -0.04 3.22 3.29 1cmrA7 LEU 14 H -0.13 -0.20 -0.43 -0.55 8.37 7.07 1cmrA7 LEU 14 HA -0.14 0.18 0.54 -0.75 4.35 4.17 1cmrA7 LEU 14 HB2 -0.58 -0.10 0.09 -0.04 1.64 1.00 1cmrA7 LEU 14 HB3 -0.46 0.02 -0.02 -0.04 1.64 1.14 1cmrA7 LEU 14 HG -0.13 -0.00 -0.06 -0.04 1.64 1.41 1cmrA7 LEU 14 HD13 -0.12 -0.01 0.03 -0.04 0.93 0.80 1cmrA7 LEU 14 HD23 -0.08 0.02 -0.11 -0.04 0.89 0.68 1cmrA7 HIS 15 H -0.17 -0.05 -0.25 -0.55 8.41 7.39 1cmrA7 HIS 15 HA -0.01 0.19 0.70 -0.75 4.63 4.76 1cmrA7 HIS 15 HB2 -0.01 -0.03 0.24 -0.04 3.26 3.42 1cmrA7 HIS 15 HB3 -0.01 0.03 0.09 -0.04 3.20 3.26 1cmrA7 HIS 15 HD2 -0.02 -0.08 0.05 -0.04 6.97 6.88 1cmrA7 HIS 15 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.67 1cmrA7 ASN 16 H 0.12 0.07 0.10 -0.55 8.53 8.28 1cmrA7 ASN 16 HA 0.02 0.18 0.66 -0.75 4.76 4.86 1cmrA7 ASN 16 HB2 0.04 0.09 -0.37 -0.04 2.88 2.59 1cmrA7 ASN 16 HB3 0.03 -0.07 0.05 -0.04 2.79 2.75 1cmrA7 ASN 16 HD21 0.00 -0.06 0.07 -0.04 7.03 7.00 1cmrA7 ASN 16 HD22 0.00 -0.01 0.04 -0.04 7.74 7.74 1cmrA7 THR 17 H 0.03 0.11 0.09 -0.55 8.28 7.96 1cmrA7 THR 17 HA -0.00 0.24 0.71 -0.75 4.39 4.58 1cmrA7 THR 17 HB -0.01 -0.06 0.09 -0.04 4.32 4.30 1cmrA7 THR 17 HG23 0.04 0.03 -0.11 -0.04 1.22 1.14 1cmrA7 SER 18 H -0.02 0.04 -0.03 -0.55 8.46 7.90 1cmrA7 SER 18 HA -0.05 0.12 0.66 -0.75 4.49 4.46 1cmrA7 SER 18 HB2 -0.04 0.15 -0.16 -0.04 3.95 3.87 1cmrA7 SER 18 HB3 -0.04 -0.06 0.10 -0.04 3.93 3.89 1cmrA7 LYS 19 H -0.04 0.19 0.14 -0.55 8.42 8.15 1cmrA7 LYS 19 HA -0.12 0.11 0.49 -0.75 4.32 4.05 1cmrA7 LYS 19 HB2 -0.02 0.03 0.09 -0.04 1.87 1.92 1cmrA7 LYS 19 HB3 0.07 -0.01 0.07 -0.04 1.79 1.87 1cmrA7 LYS 19 HG2 0.38 0.01 -0.12 -0.04 1.46 1.69 1cmrA7 LYS 19 HG3 0.08 0.02 0.07 -0.04 1.46 1.59 1cmrA7 LYS 19 HD2 0.09 0.01 -0.00 -0.04 1.69 1.74 1cmrA7 LYS 19 HD3 0.32 -0.01 -0.04 -0.04 1.68 1.91 1cmrA7 LYS 19 HE2 0.41 -0.01 -0.06 -0.04 2.99 3.29 1cmrA7 LYS 19 HE3 0.19 0.01 -0.01 -0.04 2.99 3.14 1cmrA7 GLY 20 H 0.28 0.32 0.29 -0.55 8.43 8.77 1cmrA7 GLY 20 HA2 -0.29 0.01 0.59 -0.51 4.01 3.82 1cmrA7 GLY 20 HA3 0.08 0.31 0.50 -0.51 4.01 4.38 1cmrA7 TRP 21 H -0.43 0.24 0.32 -0.55 7.97 7.55 1cmrA7 TRP 21 HA 0.06 0.11 0.61 -0.75 4.62 4.65 1cmrA7 TRP 21 HB2 0.03 0.01 0.14 -0.04 3.23 3.36 1cmrA7 TRP 21 HB3 0.10 0.07 0.04 -0.04 3.23 3.40 1cmrA7 TRP 21 HD1 -0.01 0.09 -0.41 -0.04 7.22 6.85 1cmrA7 TRP 21 HE1 0.02 0.01 -0.11 -0.04 10.20 10.07 1cmrA7 TRP 21 HE3 0.09 0.03 -0.29 -0.04 7.59 7.38 1cmrA7 TRP 21 HZ2 0.02 0.02 -0.07 -0.04 7.44 7.38 1cmrA7 TRP 21 HZ3 0.03 0.00 -0.12 -0.04 7.13 7.01 1cmrA7 TRP 21 HH2 0.02 0.03 -0.07 -0.04 7.19 7.13 1cmrA7 CYS 22 H 0.24 0.16 0.07 -0.55 8.50 8.42 1cmrA7 CYS 22 HA 0.03 0.18 0.71 -0.75 4.58 4.74 1cmrA7 CYS 22 HB2 0.00 0.08 -0.31 -0.04 2.97 2.70 1cmrA7 CYS 22 HB3 0.02 -0.06 -0.27 -0.04 2.97 2.62 1cmrA7 ASP 23 H 0.02 0.35 0.12 -0.55 8.40 8.34 1cmrA7 ASP 23 HA -0.09 0.16 0.74 -0.75 4.63 4.69 1cmrA7 ASP 23 HB2 0.06 0.00 0.15 -0.04 2.71 2.88 1cmrA7 ASP 23 HB3 0.08 -0.00 0.08 -0.04 2.70 2.82 1cmrA7 HIS 24 H 0.04 -0.12 0.19 -0.55 8.41 7.98 1cmrA7 HIS 24 HA 0.03 0.21 0.67 -0.75 4.63 4.79 1cmrA7 HIS 24 HB2 0.03 -0.09 0.01 -0.04 3.26 3.17 1cmrA7 HIS 24 HB3 0.02 0.05 -0.02 -0.04 3.20 3.21 1cmrA7 HIS 24 HD2 0.05 -0.06 -0.12 -0.04 6.97 6.79 1cmrA7 HIS 24 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.71 1cmrA7 ARG 25 H 0.12 0.00 0.19 -0.55 8.46 8.22 1cmrA7 ARG 25 HA 0.05 0.15 0.47 -0.75 4.34 4.25 1cmrA7 ARG 25 HB2 0.03 0.05 0.09 -0.04 1.90 2.03 1cmrA7 ARG 25 HB3 0.06 -0.01 0.10 -0.04 1.80 1.92 1cmrA7 ARG 25 HG2 0.05 -0.17 0.07 -0.04 1.67 1.58 1cmrA7 ARG 25 HG3 0.02 0.07 -0.18 -0.04 1.67 1.54 1cmrA7 ARG 25 HD2 0.03 0.01 -0.03 -0.04 3.22 3.20 1cmrA7 ARG 25 HD3 0.03 0.03 -0.01 -0.04 3.22 3.23 1cmrA7 GLY 26 H 0.02 0.03 -0.02 -0.55 8.43 7.91 1cmrA7 GLY 26 HA2 0.00 0.18 0.23 -0.51 4.01 3.91 1cmrA7 GLY 26 HA3 -0.00 0.10 0.50 -0.51 4.01 4.09 1cmrA7 CYS 27 H -0.02 0.17 0.14 -0.55 8.50 8.23 1cmrA7 CYS 27 HA -0.06 0.18 0.78 -0.75 4.58 4.72 1cmrA7 CYS 27 HB2 -0.03 -0.02 0.05 -0.04 2.97 2.93 1cmrA7 CYS 27 HB3 -0.05 0.05 0.08 -0.04 2.97 3.01 1cmrA7 ILE 28 H -0.22 0.38 0.38 -0.55 8.25 8.25 1cmrA7 ILE 28 HA -0.23 0.13 0.76 -0.75 4.18 4.09 1cmrA7 ILE 28 HB -1.12 -0.20 0.19 -0.04 1.89 0.71 1cmrA7 ILE 28 HG12 -0.23 -0.00 -0.21 -0.04 1.49 1.01 1cmrA7 ILE 28 HG13 -0.48 -0.02 -0.13 -0.04 1.21 0.54 1cmrA7 ILE 28 HG23 -0.85 0.01 -0.11 -0.04 0.93 -0.07 1cmrA7 ILE 28 HD13 -0.07 0.02 -0.07 -0.04 0.88 0.71 1cmrA7 CYS 29 H -0.19 0.30 0.15 -0.55 8.50 8.21 1cmrA7 CYS 29 HA -0.13 0.21 0.88 -0.75 4.58 4.79 1cmrA7 CYS 29 HB2 -0.05 0.06 0.13 -0.04 2.97 3.07 1cmrA7 CYS 29 HB3 -0.02 -0.08 0.05 -0.04 2.97 2.88 1cmrA7 GLU 30 H -0.13 0.51 0.19 -0.55 8.60 8.62 1cmrA7 GLU 30 HA -0.09 0.16 0.58 -0.75 4.29 4.18 1cmrA7 GLU 30 HB2 -0.06 0.03 0.11 -0.04 2.09 2.12 1cmrA7 GLU 30 HB3 0.01 0.02 0.17 -0.04 1.99 2.14 1cmrA7 GLU 30 HG2 -0.59 -0.06 -0.26 -0.04 2.34 1.40 1cmrA7 GLU 30 HG3 -0.18 -0.01 -0.12 -0.04 2.34 1.99 1cmrA7 SER 31 H -0.04 0.03 -0.34 -0.55 8.46 7.55 1cmrA7 SER 31 HA -0.02 0.01 0.13 -0.75 4.49 3.86 1cmrA7 SER 31 HB2 -0.02 0.12 -0.15 -0.04 3.95 3.86 1cmrA7 SER 31 HB3 -0.02 0.06 0.03 -0.04 3.93 3.97